1-(benzyloxy)-8-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 681192
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C1(C(=O)N2CCC3(N(C(=O)CC3)OCc3ccccc3)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1
• InChI: InChI=1S/C23H29N3O4/c1-2-12-25-16-19(15-21(25)28)22(29)24-13-10-23(11-14-24)9-8-20(27)26(23)30-17-18-6-4-3-5-7-18/h2-7,19H,1,8-17H2
• InChIKey: OWFYWWHZTYLIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzyloxy)-8-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-(benzyloxy)-8-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-(benzyloxy)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67442596
• LogD (pH = 7.4): 0.67442626
• Log P: 0.67442626
• 摩尔折射率: 112.4888 cm^3
• 极化性: 43.540863 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.11
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6